ClNO3
	Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Chlorine Nitrate
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of average experimental nqcc).  RSD is the residual stand deviation of calibration of the model for calculation of the nqcc's.
	Table 1. Nitrogen and Chlorine nqcc's in 35ClNO3 (MHz).  Calculation was made on the ed + mw structure of Casper et al. [3].     Calc. Expt. [1]     14N Xaa 0.301 Xbb - 0.276 Xcc - 0.025 |Xab| 0.819   35Cl Xaa - 85.84 - 83.880(94) Xbb 20.81 19.769(102) Xcc 65.03 64.111(131) |Xab| 74.41 74.191(87) RMS 1.38 (2.5 %) RSD 0.49 (1.1 %)
	Table 2. Nitrogen and Chlorine nqcc's in 37ClNO3 (MHz).  Calculation was made on the ed + mw structure of Casper et al. [3].     Calc. Expt. [2]     14N Xaa 0.300 Xbb - 0.275 Xcc - 0.025 |Xab| 0.819   35Cl Xaa - 67.73 - 65.4(4) Xbb 16.48 14.7(10) Xcc 51.25 50.7(10) |Xab| 58.58   RMS 1.7 (3.9 %) RSD 0.46 (1.2 %)
	Table 3. Structure parameters, ed + mw [3] (Å and degrees). ClO 1.665 ON 1.496 NOc 1.194 NOt 1.194 ClON 113.0 ONOc 118.6 ONOt 132.6
	[1] H.S.P.Müller, P.Helminger, and S.D.Young, J.Mol.Spectrosc. 181,363(1997).
	[2] R.D.Suenram and D.R.Johnson, J.Mol.Spectrosc. 65,239(1977).
	[3] B.Casper, P.Lambotte, R.Minkwitz, and H.Oberhammer,  J.Phys.Chem. 97,9992(1993).
	HNO3		CH3NO3
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
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						Last Modified 23 May 2003